3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid

C18H17N5O3 — CID 155967247

IUPAC3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2ccccc2Cn2cncn2)cn1
InChIInChI=1S/C18H17N5O3/c24-17(25)8-7-14-5-6-15(9-20-14)22-18(26)16-4-2-1-3-13(16)10-23-12-19-11-21-23/h1-6,9,11-12H,7-8,10H2,(H,22,26)(H,24,25)
InChIKeyOTDPUHZTBSZXGB-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.99
Rot. Bonds7

About 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid

3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid (PubChem CID 155967247) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid
PubChem CID155967247
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2ccccc2Cn2cncn2)cn1
InChIInChI=1S/C18H17N5O3/c24-17(25)8-7-14-5-6-15(9-20-14)22-18(26)16-4-2-1-3-13(16)10-23-12-19-11-21-23/h1-6,9,11-12H,7-8,10H2,(H,22,26)(H,24,25)
InChIKeyOTDPUHZTBSZXGB-UHFFFAOYSA-N
XLogP1.99
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

N-[4-(3-Butyl-5-pyridin-3-yl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10004159
N-[4-(3-Butyl-5-pyridin-4-yl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10456700
4-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzene-1,4-dicarboxamide
CID 36459202
US10968199, Example 2
CID 146402865
2-[2-[[6-[3-(Aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid
CID 139561910
2-(2-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 25345652
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 35434930
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide
CID 53572823
(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 90095503
2-[5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976377
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-2-carboxamide
CID 30886645
2-Methyl-N-[2-(propan-2-YL)-[1,2,4]triazolo[1,5-A]pyridin-8-YL]benzamide
CID 53190455

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid (CID 155967247) is 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)c2ccccc2Cn2cncn2)cn1.
What is the InChIKey of 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid?
The InChIKey is OTDPUHZTBSZXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-17(25)8-7-14-5-6-15(9-20-14)22-18(26)16-4-2-1-3-13(16)10-23-12-19-11-21-23/h1-6,9,11-12H,7-8,10H2,(H,22,26)(H,24,25).
What are the key properties of 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid?
3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 351.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 155967247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).